Acetic acid 9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-ylmethyl ester

ID: ALA145377

Chembl Id: CHEMBL145377

PubChem CID: 135958383

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c3c(C)c4ccnc(COC(C)=O)c4cc3c2c1

Standard InChI:  InChI=1S/C20H18N2O3/c1-11-14-6-7-21-19(10-25-12(2)23)16(14)9-17-15-8-13(24-3)4-5-18(15)22-20(11)17/h4-9,22H,10H2,1-3H3

Standard InChI Key:  RKFJAZDWMUFMEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA145377

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.38

Molecular Weight (Monoisotopic): 334.1317

AlogP: 4.25

#Rotatable Bonds: 3

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.45

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: 0.31

References

1. Ruckdeschel JC, Modi SP, el-Hamouly W, Portuese E, Archer S..  (1992)  N-methylcarbamate derivatives of ellipticine and olivacine with cytotoxic activity against four human lung cancer cell lines.,  35  (26): [PMID:1479585] [10.1021/jm00104a011]

Source

Source(1):

• Scientific Literature